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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp
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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 422 by mmeineke, Thu Mar 27 19:21:42 2003 UTC vs.
Revision 491 by mmeineke, Fri Apr 11 18:46:37 2003 UTC

# Line 66 | Line 66 | void SimSetup::createSim( void ){
66  
67    MakeStamps *the_stamps;
68    Globals* the_globals;
69 <  int i, j;
69 >  ExtendedSystem* the_extendedsystem;
70 >  int i, j, k, globalAtomIndex;
71  
72    // get the stamps and globals;
73    the_stamps = stamps;
# Line 80 | Line 81 | void SimSetup::createSim( void ){
81    // get the ones we know are there, yet still may need some work.
82    n_components = the_globals->getNComponents();
83    strcpy( force_field, the_globals->getForceField() );
84 +
85 +  // get the ensemble and set up an extended system if we need it:
86    strcpy( ensemble, the_globals->getEnsemble() );
87 +  if( !strcasecmp( ensemble, "NPT" ) ) {
88 +    the_extendedsystem = new ExtendedSystem( simnfo );
89 +    the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
90 +    if (the_globals->haveTargetPressure())
91 +      the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
92 +    else {
93 +      sprintf( painCave.errMsg,
94 +               "SimSetup error: If you use the constant pressure\n"
95 +               "    ensemble, you must set targetPressure.\n"
96 +               "    This was found in the BASS file.\n");
97 +      painCave.isFatal = 1;
98 +      simError();
99 +    }
100 +
101 +    if (the_globals->haveTauThermostat())
102 +      the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
103 +    else if (the_globals->haveQmass())
104 +      the_extendedsystem->setQmass(the_globals->getQmass());
105 +    else {
106 +      sprintf( painCave.errMsg,
107 +               "SimSetup error: If you use one of the constant temperature\n"
108 +               "    ensembles, you must set either tauThermostat or qMass.\n"
109 +               "    Neither of these was found in the BASS file.\n");
110 +      painCave.isFatal = 1;
111 +      simError();
112 +    }
113 +
114 +    if (the_globals->haveTauBarostat())
115 +      the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
116 +    else {
117 +      sprintf( painCave.errMsg,
118 +               "SimSetup error: If you use the constant pressure\n"
119 +               "    ensemble, you must set tauBarostat.\n"
120 +               "    This was found in the BASS file.\n");
121 +      painCave.isFatal = 1;
122 +      simError();
123 +    }
124 +
125 +  } else if ( !strcasecmp( ensemble, "NVT") ) {
126 +    the_extendedsystem = new ExtendedSystem( simnfo );
127 +    the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
128 +
129 +    if (the_globals->haveTauThermostat())
130 +      the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
131 +    else if (the_globals->haveQmass())
132 +      the_extendedsystem->setQmass(the_globals->getQmass());
133 +    else {
134 +      sprintf( painCave.errMsg,
135 +               "SimSetup error: If you use one of the constant temperature\n"
136 +               "    ensembles, you must set either tauThermostat or qMass.\n"
137 +               "    Neither of these was found in the BASS file.\n");
138 +      painCave.isFatal = 1;
139 +      simError();
140 +    }
141 +
142 +  } else if ( !strcasecmp( ensemble, "NVE") ) {
143 +  } else {
144 +    sprintf( painCave.errMsg,
145 +             "SimSetup Warning. Unrecognized Ensemble -> %s, "
146 +             "reverting to NVE for this simulation.\n",
147 +             ensemble );
148 +    painCave.isFatal = 0;
149 +    simError();
150 +    strcpy( ensemble, "NVE" );
151 +  }  
152    strcpy( simnfo->ensemble, ensemble );
153  
154    strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
155    simnfo->usePBC = the_globals->getPBC();
156            
157 <
158 <
159 <  if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF();
160 <  else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF();
161 <  else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
162 <  else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
157 >  int usesDipoles = 0;
158 >  if( !strcmp( force_field, "TraPPE_Ex" ) ){
159 >    the_ff = new TraPPE_ExFF();
160 >    usesDipoles = 1;
161 >  }
162 >  else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
163    else{
164      sprintf( painCave.errMsg,
165               "SimSetup Error. Unrecognized force field -> %s\n",
# Line 230 | Line 298 | void SimSetup::createSim( void ){
298    simnfo->n_torsions = tot_torsions;
299    simnfo->n_SRI = tot_SRI;
300    simnfo->n_mol = tot_nmol;
233 –
301    
302 +  simnfo->molMembershipArray = new int[tot_atoms];
303 +
304   #ifdef IS_MPI
305  
306    // divide the molecules among processors here.
307    
308    mpiSim = new mpiSimulation( simnfo );
309    
241 –  
242 –
310    globalIndex = mpiSim->divideLabor();
311  
245 –
246 –
312    // set up the local variables
313    
314    int localMol, allMol;
# Line 258 | Line 323 | void SimSetup::createSim( void ){
323    local_bonds = 0;
324    local_bends = 0;
325    local_torsions = 0;
326 +  globalAtomIndex = 0;
327 +
328 +
329    for( i=0; i<n_components; i++ ){
330  
331      for( j=0; j<components_nmol[i]; j++ ){
332        
333 <      if( mol2proc[j] == worldRank ){
333 >      if( mol2proc[allMol] == worldRank ){
334          
335          local_atoms +=    comp_stamps[i]->getNAtoms();
336          local_bonds +=    comp_stamps[i]->getNBonds();
# Line 270 | Line 338 | void SimSetup::createSim( void ){
338          local_torsions += comp_stamps[i]->getNTorsions();
339          localMol++;
340        }      
341 <      allMol++;
341 >      for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
342 >        simnfo->molMembershipArray[globalAtomIndex] = allMol;
343 >        globalAtomIndex++;
344 >      }
345 >
346 >      allMol++;      
347      }
348    }
349    local_SRI = local_bonds + local_bends + local_torsions;
350    
278 –
351    simnfo->n_atoms = mpiSim->getMyNlocal();  
352    
353    if( local_atoms != simnfo->n_atoms ){
# Line 318 | Line 390 | void SimSetup::createSim( void ){
390      
391      if(mol2proc[i] == worldRank ){
392        the_molecules[molIndex].setStampID( molCompType[i] );
393 +      the_molecules[molIndex].setMyIndex( molIndex );
394 +      the_molecules[molIndex].setGlobalIndex( i );
395        molIndex++;
396      }
397    }
# Line 325 | Line 399 | void SimSetup::createSim( void ){
399   #else // is_mpi
400    
401    molIndex = 0;
402 +  globalAtomIndex = 0;
403    for(i=0; i<n_components; i++){
404      for(j=0; j<components_nmol[i]; j++ ){
405        the_molecules[molIndex].setStampID( i );
406 +      the_molecules[molIndex].setMyIndex( molIndex );
407 +      the_molecules[molIndex].setGlobalIndex( molIndex );
408 +      for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
409 +        simnfo->molMembershipArray[globalAtomIndex] = molIndex;
410 +        globalAtomIndex++;
411 +      }
412        molIndex++;
413      }
414    }
# Line 337 | Line 418 | void SimSetup::createSim( void ){
418  
419  
420    if( simnfo->n_SRI ){
421 +    
422      Exclude::createArray(simnfo->n_SRI);
423      the_excludes = new Exclude*[simnfo->n_SRI];
424 +    for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
425      simnfo->globalExcludes = new int;
426 <    simnfo->n_exclude = tot_SRI;
426 >    simnfo->n_exclude = simnfo->n_SRI;
427    }
428    else{
429      
# Line 356 | Line 439 | void SimSetup::createSim( void ){
439    // set the arrays into the SimInfo object
440  
441    simnfo->atoms = the_atoms;
442 +  simnfo->molecules = the_molecules;
443    simnfo->nGlobalExcludes = 0;
444    simnfo->excludes = the_excludes;
445  
# Line 459 | Line 543 | void SimSetup::createSim( void ){
543      }
544      simnfo->dielectric = the_globals->getDielectric();  
545    } else {
546 <    if (simnfo->n_dipoles) {
546 >    if (usesDipoles) {
547        
548        if( !the_globals->haveECR() ){
549          sprintf( painCave.errMsg,
550 <                 "SimSetup Warning: using default value of 1/2 the smallest"
550 >                 "SimSetup Warning: using default value of 1/2 the smallest "
551                   "box length for the electrostaticCutoffRadius.\n"
552                   "I hope you have a very fast processor!\n");
553          painCave.isFatal = 0;
# Line 479 | Line 563 | void SimSetup::createSim( void ){
563        
564        if( !the_globals->haveEST() ){
565          sprintf( painCave.errMsg,
566 <                 "SimSetup Warning: using default value of 5% of the"
566 >                 "SimSetup Warning: using default value of 5%% of the "
567                   "electrostaticCutoffRadius for the "
568                   "electrostaticSkinThickness\n"
569                   );
# Line 654 | Line 738 | void SimSetup::createSim( void ){
738  
739   //   new AllLong( simnfo );
740  
657 –  if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo, the_ff );
658 –  if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo, the_ff );
659 –  if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
660 –  if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
741  
742 <
742 >  if( !strcmp( force_field, "TraPPE_Ex" ) ){
743 >    new Symplectic(simnfo, the_ff, the_extendedsystem);
744 >  }
745 >  else if( !strcmp( force_field, "LJ" ) ){
746 >    new Verlet( *simnfo, the_ff, the_extendedsystem );
747 >  }
748 >  else {
749 >    std::cerr << "I'm a bug.\n";
750 >    fprintf( stderr, "Ima bug. stderr %s\n", force_field);
751 >  }
752 > #ifdef IS_MPI
753 >  mpiSim->mpiRefresh();
754 > #endif
755  
756    // initialize the Fortran
757 <  
757 >
758 >
759    simnfo->refreshSim();
760    
761    if( !strcmp( simnfo->mixingRule, "standard") ){
# Line 699 | Line 792 | void SimSetup::makeMolecules( void ){
792    BondStamp* currentBond;
793    BendStamp* currentBend;
794    TorsionStamp* currentTorsion;
795 +
796 +  bond_pair* theBonds;
797 +  bend_set* theBends;
798 +  torsion_set* theTorsions;
799 +
800    
801    //init the forceField paramters
802  
803    the_ff->readParams();
804  
805    
806 <  // init the molecules
806 >  // init the atoms
807  
808 +  double ux, uy, uz, u, uSqr;
809 +  
810    atomOffset = 0;
811    excludeOffset = 0;
812    for(i=0; i<simnfo->n_mol; i++){
# Line 723 | Line 823 | void SimSetup::makeMolecules( void ){
823      info.myExcludes = &the_excludes[excludeOffset];
824      info.myBonds = new Bond*[info.nBonds];
825      info.myBends = new Bend*[info.nBends];
826 <    info.myTorsions = new Torsions*[info.nTorsions];
826 >    info.myTorsions = new Torsion*[info.nTorsions];
827  
828      theBonds = new bond_pair[info.nBonds];
829      theBends = new bend_set[info.nBends];
# Line 733 | Line 833 | void SimSetup::makeMolecules( void ){
833      
834      for(j=0; j<info.nAtoms; j++){
835        
836 <      currentAtom = theComponents[stampID]->getAtom( j );
836 >      currentAtom = comp_stamps[stampID]->getAtom( j );
837        if( currentAtom->haveOrientation() ){
838          
839          dAtom = new DirectionalAtom(j + atomOffset);
# Line 774 | Line 874 | void SimSetup::makeMolecules( void ){
874        theBonds[j].a = currentBond->getA() + atomOffset;
875        theBonds[j].b = currentBond->getB() + atomOffset;
876  
877 <      exI = theBonds[i].a;
878 <      exJ = theBonds[i].b;
877 >      exI = theBonds[j].a;
878 >      exJ = theBonds[j].b;
879  
880        // exclude_I must always be the smaller of the pair
881        if( exI > exJ ){
# Line 791 | Line 891 | void SimSetup::makeMolecules( void ){
891        
892        the_excludes[j+excludeOffset]->setPair( exI, exJ );
893   #else  // isn't MPI
894 +
895        the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
896   #endif  //is_mpi
897      }
# Line 806 | Line 907 | void SimSetup::makeMolecules( void ){
907            
908        if( currentBend->haveExtras() ){
909              
910 <        extras = current_bend->getExtras();
910 >        extras = currentBend->getExtras();
911          current_extra = extras;
912              
913          while( current_extra != NULL ){
# Line 828 | Line 929 | void SimSetup::makeMolecules( void ){
929                
930              default:
931                sprintf( painCave.errMsg,
932 <                       "SimSetup Error: ghostVectorSource was neiter a "
932 >                       "SimSetup Error: ghostVectorSource was neither a "
933                         "double nor an int.\n"
934                         "-->Bend[%d] in %s\n",
935                         j, comp_stamps[stampID]->getID() );
# Line 922 | Line 1023 | void SimSetup::makeMolecules( void ){
1023  
1024  
1025      the_molecules[i].initialize( info );
1026 +
1027 +
1028      atomOffset += info.nAtoms;
1029 +    delete[] theBonds;
1030 +    delete[] theBends;
1031 +    delete[] theTorsions;
1032    }
1033  
1034 + #ifdef IS_MPI
1035 +  sprintf( checkPointMsg, "all molecules initialized succesfully" );
1036 +  MPIcheckPoint();
1037 + #endif // is_mpi
1038 +
1039    // clean up the forcefield
1040    the_ff->calcRcut();
1041    the_ff->cleanMe();
1042 +
1043   }
1044  
1045   void SimSetup::initFromBass( void ){

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